dimethyl 5-(2-isoquinolin-2-ium-2-ylethanoylamino)benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-(2-isoquinolin-2-ium-2-ylethanoylamino)benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzene-1,3-dicarboxylate CAS Name: 5-[[2-(2-isoquinolin-2-iumyl)-1-oxoethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzene-1,3-dicarboxylate Traditional Name: 5-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C21H19N2O5+ MolecularWeight: 379.38596

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=O)C[N+]2=CC3=CC=CC=C3C=C2)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=O)C[N+]2=CC3=CC=CC=C3C=C2)C(=O)OC

InChI

InChI=1S/C21H18N2O5/c1-27-20(25)16-9-17(21(26)28-2)11-18(10-16)22-19(24)13-23-8-7-14-5-3-4-6-15(14)12-23/h3-12H,13H2,1-2H3/p+1